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LiPmAl

Alexandria ALEX

Alex-ID: agm005650068 · 空间群: Imma (#74)

基础信息

化学式
LiPmAl
Alex-ID
agm005650068
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
132.64
ų
晶胞参数 a
5.5570
Å
晶胞参数 b
5.7255
Å
晶胞参数 c
5.7255
Å
α 角
62.06
°
β 角
60.97
°
γ 角
60.97
°

组成

元素组成(原子分数)
组成信息
化学式
LiPmAl
Li
2.00 · 33.3%
Pm
2.00 · 33.3%
Al
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0487
eV/atom
形成能
-0.2193
eV/atom
校正后总能量
-22.1358
eV
原始总能量
-22.1358
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0141
eV
费米能级态密度
4.8749
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

PmAl Li

计算时间

2023-06-17 17:50:43.995553

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005650068).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005650068
data_agm005650068
_cell_length_a     5.55705
_cell_length_b     5.72546
_cell_length_c     5.72546
_cell_angle_alpha  62.06386
_cell_angle_beta   60.96835
_cell_angle_gamma  60.96834
_cell_volume       132.63898
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Pm1 Pm 0.86152 0.38848 0.38848 1.00000
  Pm2 Pm 0.13848 0.61152 0.61152 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
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